G2 theory calculations on [H3SiO4]?, [H4]SiO4], [H3AlO4]2?, [H4AlO4]? and [H5AlO4]: Basis set and electron correlation effects on molecular structures,atomic charges,infrared spectra,and potential energies |
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| Authors: | J D Kubicki S E Apitz G A Blake |
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| Institution: | 1. NCCOSC RDT & E Div. 521, Remediation Research Laboratory, Chemistry and Biochemistry Branch, 53475 Strothe Rd. Rm. 264 F, 92152-6325, San Diego, CA, USA
2. Division of Geological and Planetary Sciences, California Institute of Technology, 91125, 170-25 Pasadena, CA, USA
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| Abstract: | G2 theory calculations were performed on H3SiO4]?, H4SiO4, H3AlO4]2?, H4AlO4]?, and H5AlO4]. Molecular structures, atomic charges, and infrared spectra at the HF/6-31G* and MP2/6-31G* levels are compared. The influence of polarization and diffuse functions on the structure of H3SiO4]? is also examined. Basis set and electron correlation effects on potential energies are assessed by comparing various levels of theory. Proton affinities of these gas-phase molecules and related mineral surface species are predicted based on corrections for cluster-size effects. |
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